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Hi and welcome to the second tutorial on using SCM’s COSMO-RS program.
And for this calculation we begin by just copying a bunch of
COSKF files
into a location where we know where to find them: into our tutorial folder.
Now these files are actually calculated by ADF, but for the simpler solvents we have
these in our database so you can just copy them over.
and we'll start the COSMO-RS program now
and import these files.
There they are.
You can just open them all at the same time if you wish.
And for benzene we have a ring correction term we have to add.
The rest of them are
straight chain molecules so no correction is needed.
And we're going to set up our COSMO-RS parameters here...
...chose that from the list.
And we're going to do a sigma-profile calculation for
three solvents:
water, ethanol, benzene.
There they are.
And we're going to run the calculation; first we have to give it a name.
Just call it tutorial2.
Save it and...
...the results are shown pretty much instantaneously,
and they're over there on the right.
Now we're going to do a sigma-potential calculation - same three solvents.
It really does not matter which order these are in, but it will affect the color in which
the lines will show up in the graph
if that's important to you.
And there's the result of that calculation...
...very quickly done!
That concludes this tutorial
thank you all for watching.